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Compound Detail

CHEMBL3752670

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NC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)ccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752670
Phase Preclinical
Structure Type MOL
InChI Key IKKOCAVLUFUTCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
4.17
ALogP
2
HBA
1
HBD
56.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClN2O
MW 308.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 5.76 5.76 1722.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 1722.0 nM 5.76 Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP... 26617966

Literature References

PubMed DOI Target Context # Activities
26617966 10.1021/acsmedchemlett.5b00215 Mitogen-activated protein kinase kinase kinase kinase 4 2
26617966 10.1021/acsmedchemlett.5b00215 ADMET 1

Data from ChEMBL 36 via Core Engine